[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate

C17H26O2 — CID 163108848

IUPAC[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESC=C(C)[C@H]1CCC(=C)[C@@H]2C[C@H](OC(C)=O)[C@H](C)C[C@@H]12
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h12,14-17H,1,3,6-9H2,2,4-5H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyFZKCOFKNKMUMIP-ZUOZUFPHSA-N
MW262.39 g/mol
LogP4.12
Rot. Bonds2

About [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate

[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate (PubChem CID 163108848) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate
PubChem CID163108848
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESC=C(C)[C@H]1CCC(=C)[C@@H]2C[C@H](OC(C)=O)[C@H](C)C[C@@H]12
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h12,14-17H,1,3,6-9H2,2,4-5H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyFZKCOFKNKMUMIP-ZUOZUFPHSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate (CID 163108848) is [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate is C=C(C)[C@H]1CCC(=C)[C@@H]2C[C@H](OC(C)=O)[C@H](C)C[C@@H]12.
What is the InChIKey of [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is FZKCOFKNKMUMIP-ZUOZUFPHSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h12,14-17H,1,3,6-9H2,2,4-5H3/t12-,14-,15+,16+,17+/m1/s1.
What are the key properties of [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate?
[(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 163108848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).